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Molecule
4-(Acetyloxy)Benzaldehyde
CAS: 878-00-2 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 878-00-2
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
878-00-2
SMILES
CC(=O)Oc1ccc(C=O)cc1
InChI Key
SEVSMVUOKAMPDO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
Names and Synonyms
- 4-(Acetyloxy)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(acetyloxy)- Synonym
- Benzaldehyde, p-hydroxy-, acetate Synonym
- 4-(Acetyloxy)benzaldehyde Synonym
- p-Acetoxybenzaldehyde Synonym
- 4-Acetoxybenzaldehyde Synonym
- p-Hydroxybenzaldehyde acetate Synonym
- 4-Formylphenyl acetate Synonym
- NSC 40537 Synonym
- Acetic acid 4-formylphenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC(=O)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEVSMVUOKAMPDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C | CAS Common Chemistry |
| Name | 4-(Acetyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4244 | RDKit |
| Molar Refractivity | 43.13850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
| Boiling Point | 138 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
